6
CH3CN
  C   -2.09278565856072      0.43500681358465      0.00000237493042
  C   -3.55281354504098      0.44004554708834     -0.00000148943552
  H   -3.93711768326884      1.24924131237082      0.65268795571079
  H   -3.94328982193223     -0.52777018447538      0.37328415575637
  H   -3.93936931827937      0.60271139222969     -1.02597076951018
  N   -0.92192338341785      0.43099529490188     -0.00000004845189
  
  4
CH3-radical
  C   -2.34784215379778      1.40106438277981     -0.22907147362737
  H   -1.32283568199867      1.55228635360876      0.09948524448257
  H   -2.86040902183552      2.18049348117123     -0.78696073323241
  H   -2.86041612116804      0.47036296684021      0.00014793067721
  
  8
Ethane
  C   -4.36428666510949      0.82321403933595     -0.00000684654267
  C   -5.89411384895219      0.82318893400226      0.00000669742926
  H   -3.96287582398116      0.05515866573209     -0.67704343225304
  H   -3.96283522745853      0.62088929543221      1.00366192923337
  H   -3.96284157689351      1.79357006496114     -0.32658916781847
  H   -6.29555896587699     -0.14716710026935      0.32658897872726
  H   -6.29556527112930      1.02551370944876     -1.00366207772281
  H   -6.29552471089881      1.59124429155694      0.67704329214710
  
  73
[1]+
  Fe  4.72213933098396      2.63119250446293      3.91684474819860
  P   3.18077565399384      4.14182974110236      3.44705553113022
  P   3.48048883468461      2.03547963260726      5.63607205615107
  C   3.64157288049554      5.91275837746977      3.25298051844566
  H   4.21812672580104      6.17545151365579      4.15485894168303
  H   4.34834830089539      5.96515535886631      2.41119447262290
  C   3.99336602933225      4.04686562034795      7.59117732186124
  H   4.44947337330359      4.59780542043210      6.75381942068762
  H   2.94020285972777      4.36502409171894      7.63769845576685
  C   2.49347843501395      6.90913608771872      3.04732280619588
  H   1.92527864833166      6.64339961302153      2.14289948248341
  H   1.78646357043472      6.84599527143885      3.88893479875487
  C   4.05646412359270      2.54032101903393      7.31376667689444
  H   3.46420940882963      1.99361129840516      8.06408209972355
  H   5.09251191734646      2.17824961227198      7.40474266727464
  C   3.12386118071224      0.23370317628398      5.81093677577076
  H   2.87645164560181     -0.12817127196698      4.80007616305845
  H   4.07892286413485     -0.24604543246554      6.07946459616388
  C   6.45271470015994      1.52239097691536      4.29103622174757
  C   3.01100064617890      8.34446630208399      2.92231905448480
  H   3.69438369491550      8.44741733755244      2.06683128456513
  H   3.55672761822372      8.64991524601326      3.82705665069344
  H   2.18247764829082      9.05042729593905      2.77636494918826
  C   1.89635932558367      4.17256846851544      4.79478144465055
  H   2.22838791127529      4.93218782991058      5.51728915626783
  H   0.92614505071496      4.50271001301300      4.39724663901447
  C   5.65630083982908      1.88417237780522      2.12645250238082
  C   1.79260961413173      2.80159913101168      5.46941041166958
  H   1.20376824041829      2.11099470895751      4.84800791547317
  H   1.29236846675489      2.86387536093353      6.44641784058521
  C   2.02867734290243     -0.17295769745506      6.80468094168695
  H   2.27179216602730      0.20694272184552      7.80883836473296
  H   1.07438564929644      0.29541139586459      6.51877806816923
  C   5.78591454914974      0.91302594756274      3.19239902382168
  C   2.23743553718709      3.73728315636687      1.91538091983926
  H   1.41043260374255      4.45345716690214      1.79142003217428
  H   2.93185830473240      3.90120693993246      1.07508148004860
  C   1.71496401401229      2.29550626836509      1.89363573153875
  H   2.53072692811419      1.61296206359444      2.18913538846052
  H   0.92777996760186      2.17853447379257      2.65496992468991
  C   6.29600628420496      3.90320180003161      4.87466394617740
  H   6.24812569596772      4.95251249090970      4.58557433917842
  H   6.43527616389965      3.71173712557908      5.93751600485442
  C   6.23454676952886      3.11204986306037      2.54490225446755
  C   5.36864283500121     -0.51835077590342      3.09353329459996
  H   5.32318381506693     -0.99675096621665      4.07866202804350
  H   6.09146189993617     -1.08446323428862      2.48449119896864
  H   4.38703603908709     -0.62678596999589      2.61290529373239
  C   6.92179351224742      0.87012401539788      5.54689128160532
  H   7.00855057866848      1.59118135831107      6.36993314593342
  H   7.92460870283929      0.44045609185426      5.39370573596997
  H   6.26347507897454      0.05305012763299      5.86921428270456
  C   6.67134151547306      2.92716070834428      3.93089458096005
  C   5.10192147448986      1.59533741097792      0.76982516945531
  H   4.30147026541397      0.84607652432678      0.80357827321636
  H   5.89403259909619      1.19593299674910      0.11601157565757
  H   4.71002069935818      2.50006448013949      0.28848574327908
  C   4.69682771787004      4.41677144774594      8.89836234704415
  H   4.62814697172599      5.49504674095371      9.09524287199758
  H   5.76311092921186      4.14874558645039      8.86176524590967
  H   4.25006138125767      3.88997696889499      9.75384518860049
  C   1.16333750230690      1.89327225573631      0.52598850419309
  H   1.93996021288474      1.96272744851261     -0.24964584513913
  H   0.33320059199445      2.54821528612787      0.22431725500778
  H   0.78743205381239      0.86115269915117      0.53530194366900
  C   1.85522565156807     -1.69286028307811      6.86258257537286
  H   1.57846686705866     -2.09859350251037      5.87846907077574
  H   1.06729842706148     -1.97317854260913      7.57440481028231
  H   2.78542952611359     -2.18648053000949      7.17967158732353
  C   6.44365834407918      4.33710151990441      1.72142257214666
  H   5.63470815279160      4.49708584704625      0.99590535933691
  H   7.38079932827430      4.24615482221971      1.14898510805403
  H   6.53724081027530      5.23434206872563      2.34612577787015
  
  73
[1]+_quartet
  Fe  1.92066570923496      2.15472842511903     21.56056940874489
  P   -0.18075589105870      2.83625002841958     21.60564398371391
  P   2.23312861834509      3.79335160494666     20.02884435731270
  C   3.93653936247350      1.31730242778405     21.83960847701406
  C   3.51604723979423      1.88580284064838     23.07326898394387
  C   2.30559639560442      1.19939504378180     23.49773022815493
  C   1.95958168535913      0.24248433682671     22.43094447935974
  C   2.99460509902737      0.29203463031865     21.45190489676727
  C   5.22128883437283      1.60473973868230     21.13353785887538
  C   4.20808508435294      2.95466183162705     23.85304435349023
  C   1.60938491559740      1.39520152362090     24.68859430305515
  C   0.88390754390190     -0.78967557595947     22.53669039961461
  C   3.13086203346567     -0.62865530079408     20.28124234495074
  C   -0.09152326838806      4.67641569450838     21.41503060271492
  C   0.82797324414730      5.02074815013941     20.23021005291384
  C   -1.11920387573079      2.28677399510102     20.10860640707318
  C   -1.38578687750156      0.50698904516846     18.31004135200479
  C   -0.71689585818674      0.88759834341985     19.63035007682799
  C   -1.29061536973870      2.51398623913917     23.03290155425188
  C   -3.49927446680005      2.83764121714748     24.23676613383568
  C   -2.60981023271639      3.29452258979614     23.07774570929858
  C   2.13343411559212      3.34810261972389     18.24249601860547
  C   3.11812144731359      2.02095115643140     16.31332771165807
  C   3.28226738675219      2.45506622299178     17.77050789920905
  C   3.75685733042029      4.81813313531127     20.18874281165558
  C   5.20685338259779      6.76108520073980     19.44801795391195
  C   3.95311525861484      5.93271061375430     19.15557012155015
  H   5.11534415245073      1.54633936648831     20.04290950923715
  H   5.61720579763774      2.59360817592756     21.39428043695471
  H   5.98190523713294      0.86416658320625     21.42856533230853
  H   4.87707153352269      3.55083526122957     23.21967939511974
  H   3.49148967158861      3.63925416125814     24.32862059380139
  H   4.82005890376456      2.51886244871462     24.66010924258249
  H   1.93811526901445      2.13407942352982     25.41718303793576
  H   0.74253978160626      0.78877309439673     24.94234667805003
  H   -0.02532383587173     -0.38986019873612     23.00412816893576
  H   0.61239285824396     -1.19802593430472     21.55565182909337
  H   1.22601969113088     -1.63292466572821     23.15876839212403
  H   0.31902702098295      5.06998541939566     22.35724846019017
  H   -1.08959526237000      5.11795340242660     21.28243949927048
  H   0.25807828609722      5.01679612819044     19.29034599050069
  H   1.24252597862592      6.03241615362302     20.33693666398766
  H   -1.11925103795665      1.21754081186155     17.51312891797963
  H   -2.48132187264269      0.50953834736160     18.40343233032876
  H   -1.08050970217087     -0.49575736656132     17.98176864289653
  H   -2.19873592396958      2.33935865903993     20.31753334546183
  H   -0.92271103771073      3.02213331543892     19.31264544586954
  H   -0.96364787508563      0.14687038777321     20.40617706804735
  H   0.38185883696509      0.85389545249161     19.51962521577254
  H   -4.43477471756707      3.41214246092372     24.26655307393534
  H   -2.99170112305310      2.97150052632357     25.20302493267042
  H   -3.76087161211885      1.77387829741685     24.13927417120766
  H   -0.68960922876563      2.69827301935692     23.93779252734597
  H   -1.48531172538409      1.42820467148057     23.01859858248230
  H   -3.15360374784919      3.17252333661086     22.12737988526726
  H   -2.39693575022627      4.36990979988522     23.17673943168606
  H   3.07127191978438      6.59268984835319     19.13664966099950
  H   4.02932791293919      5.49129559592920     18.15000049364852
  H   4.60665645775818      4.11992032240921     20.16768206355215
  H   3.73003575864709      5.23027869329957     21.21135777717739
  H   5.14152167150564      7.24522553363766     20.43329584732242
  H   5.34422830507024      7.54897674714293     18.69542910105604
  H   6.10799857562067      6.13075503399315     19.44257531316871
  H   3.95300194398997      1.38334905786362     15.99314297595777
  H   3.08356988695829      2.89057598886260     15.64138378574963
  H   2.18719161255190      1.45229135431210     16.17359689307898
  H   4.23916757720385      2.98695309345081     17.89461790927707
  H   3.33254915708271      1.56984535402639     18.42330280985529
  H   1.17112124916112      2.82776290672822     18.11144781550034
  H   2.07933930708670      4.27446727810413     17.64820536513459
  H   3.77616106750708     -0.20831404263581     19.49992486290616
  H   2.15750273668047     -0.86282689859284     19.82931668127325
  H   3.58124667218352     -1.58496112589980     20.59372245518339
  
  78
[2]+
  C   5.61465492365681      7.33437239891511     -3.10226109991047
  C   5.99905776762548      6.77569466352958     -1.84366183073505
  C   4.20901604976775      7.57711658497316     -3.55202505343219
  H   3.53995791499525      6.75237334661001     -3.27397928640989
  H   3.80768489896698      8.49111415427217     -3.08508852606715
  H   4.14287878514276      7.71261564893466     -4.63762974807050
  C   7.42404626893802      6.88391029742048     -1.71459246313377
  C   7.92623939714647      7.52861559268949     -2.88745018337834
  C   6.81127815752630      7.81078783393842     -3.75276560285041
  C   5.07219176981832      6.38475623304365     -0.73705322987289
  C   8.21955590444843      6.51609227968066     -0.50701175151894
  H   9.24469436876847      6.22093733775239     -0.76335330995084
  H   8.29051309809216      7.37940088442312      0.17385579172782
  H   7.75704321202023      5.69577292410750      0.05560682265533
  C   6.86933794393337      8.72083897034487     -4.93864601128631
  H   5.98356330192771      8.63345639124085     -5.57783317222556
  H   6.91018109254824      9.76626049569377     -4.59263869843216
  H   7.75948729934096      8.54813994045412     -5.55387805403841
  C   9.34154948949137      7.94067061548327     -3.12330089575856
  C   8.75426342936743      4.73086745338660     -3.41628857340041
  Fe  6.99684235097019      5.71162550970307     -3.49128876281617
  P   6.08159615288417      3.78275573831868     -2.92310276724733
  P   6.53551727164529      5.04082906802961     -5.55538143486429
  C   5.29177013141504      5.93094051298336     -6.58063564699544
  C   4.24293535032063      3.78610686176027     -2.67724882070854
  C   6.78659294325342      3.03301941031051     -1.39163525717929
  C   8.02847405983467      4.92240750364081     -6.63437739530969
  C   5.89872069459371      3.29326688780159     -5.58420851471991
  H   6.24873111064828      2.77206502529297     -6.48566097632533
  H   4.80105695918479      3.34931297098852     -5.64511635031829
  C   6.32296854450950      2.57981235054646     -4.30304898778357
  H   5.74673051831024      1.66210155987053     -4.13835123928560
  H   7.38488490028043      2.30207726893909     -4.32677204369090
  H   4.05651046511248      6.18974171055294     -1.09754499908869
  H   5.00845233015474      7.21510356321347     -0.01576197738728
  H   5.41898399793639      5.50715443331783     -0.17570740871941
  H   9.58100201683686      7.98194679242148     -4.19377328341829
  H   10.05334798909996      7.25864077365576     -2.64161046047360
  H   9.51910334515421      8.94621547663550     -2.70984016029528
  H   8.80290559835553      3.68229756417445     -3.73834262219018
  H   9.20527947474635      4.80286243044993     -2.41744253558209
  H   9.38152720152146      5.32156259731896     -4.10520513760283
  C   6.12054872100048      1.81070357636393     -0.74204001735425
  H   6.79942308659246      3.86744261332035     -0.67407370737667
  H   7.84290632145779      2.82537394868248     -1.62159293314645
  C   6.32336787772956      0.48981559900920     -1.48396419750492
  H   5.04766799557798      2.00416315018146     -0.58720302623259
  H   6.54909356198627      1.71632800453695      0.26839150492628
  H   5.79833441386662      0.46582411424493     -2.44806500215428
  H   5.94594880940031     -0.35163759017371     -0.88797852356418
  H   7.38981102605690      0.30714524220974     -1.68123378368222
  C   8.73125618814778      6.25167234844195     -6.91076466243607
  H   7.71870603263906      4.44346390610234     -7.57682914454644
  H   8.71688402008597      4.22530063333068     -6.13287806193855
  C   9.97444709845015      6.07663941488303     -7.78436389506900
  H   9.01316758583824      6.71397291934281     -5.95179756987232
  H   8.03050267187213      6.94872251834035     -7.39762368177001
  H   10.70569636289567      5.41277381253260     -7.30085897831985
  H   10.46664228460048      7.04041834066072     -7.97201846029030
  H   9.71620871213753      5.63721915888806     -8.75871278882095
  C   3.45524315099010      2.51222346950411     -3.00892665648828
  H   3.85433834026261      4.62651071647622     -3.27183315003496
  H   4.07666115639048      4.05957625459053     -1.62525331728356
  C   1.97071694801806      2.67524627922572     -2.67387501084259
  H   3.86484220816644      1.65395181817775     -2.45785147691723
  H   3.56300151714544      2.27254811934295     -4.07803894973183
  H   1.82635130594845      2.87006057738543     -1.60122323305513
  H   1.40584857381887      1.76881036339677     -2.92937670033208
  H   1.52803143640442      3.51523963651942     -3.22940877828107
  C   5.06307522436639      5.39302857846368     -7.99875484998639
  H   5.59419683591551      6.98635875746125     -6.62342843584705
  H   4.35340161517645      5.90116281365637     -6.00353438851447
  C   3.94137733764606      6.15186346347456     -8.71240673151426
  H   4.81766677247386      4.32034568163523     -7.96140202800790
  H   5.99300243322475      5.47957401842870     -8.58070034513774
  H   2.98917494357154      6.05411783438471     -8.17070722272068
  H   3.78963254517941      5.76761784001883     -9.72990855450779
  H   4.17507079817259      7.22375464243840     -8.78980455665211
  
  74
[2]+_minus_CH3-radical
  Fe  1.96576796335257      1.93998132222455     21.10858850877450
  P   -0.14720457827919      2.64195311883501     21.15609561121388
  P   2.39091175871470      3.65964990831384     19.77068345110443
  C   3.53641337843686      0.54817106667244     20.87406951911592
  C   3.81597437771219      1.46185352108494     21.96994917380626
  C   2.79938281878656      1.27154273436367     22.96330876672545
  C   1.90118026327765      0.25214566618632     22.49316976301857
  C   2.37098628860144     -0.20642035998062     21.21951687985098
  C   4.40861684181439      0.27007968972417     19.69172121829869
  C   5.04821527203108      2.29286922663482     22.13543358055295
  C   2.71088666603756      1.97470472021448     24.28110890923386
  C   0.79796033319392     -0.35543912692822     23.29658643125940
  C   1.79630949696825     -1.31597159692656     20.39761371956840
  C   -0.20535521941489      4.33471370078667     20.38784801538926
  C   0.76379402234148      4.34960199264377     19.20381650975568
  C   -1.33017603771863      1.72534822199712     20.06937773094014
  C   -2.66709789344571     -0.38112830034595     19.60572530221308
  C   -1.70338079455240      0.32625698314809     20.56010244901036
  C   -1.01525553272111      2.82223033135783     22.76746450856169
  C   -3.04323452686423      3.51120017562773     24.12596823959686
  C   -2.42835144574864      3.41599394384904     22.72749011428018
  C   3.37195838510615      3.57564329631364     18.20650076220487
  C   5.63138132379095      3.45321157126572     17.05779795428000
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  C   3.91414970492571      7.45185366527701     20.91211497348079
  C   3.10645323971459      6.43774798665286     20.09855697088129
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  H   -2.92081719303025     -1.38508373179856     19.97181218464249
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  H   -0.86086456253449      1.66355159939384     19.07452531214340
  H   -2.15609827588937      0.39195518119129     21.56219242679950
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  H   -2.43620704284328      4.14966690133482     24.78424733343423
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  H   -0.35166351471493      3.43399220110416     23.40051722997568
  H   -1.03065954262561      1.82128594497305     23.22503624723216
  H   -3.07239515343864      2.79603186885203     22.08478216332347
  H   -2.40011355577212      4.41571401782908     22.26698427703671
  H   2.06556609499389      6.78469454423810     20.00906931946073
  H   3.50248025477708      6.38702096888858     19.07195311777622
  H   4.17024554952575      4.73570299735161     20.94797261853810
  H   2.62920045182769      5.05756065498890     21.71893688023431
  H   3.52565412967498      7.53743953088155     21.93748956563124
  H   3.87338873475356      8.44890811605845     20.45351192498217
  H   4.97094024477733      7.15472366441861     20.97809633719449
  H   6.71308205734310      3.59938462175723     17.17859196025483
  H   5.29060808567519      4.11842526729733     16.25126195116232
  H   5.46510750935049      2.41687702128331     16.72929605118570
  H   5.11084339522444      4.76502970598292     18.70049499179279
  H   5.25830237431247      3.07422773460794     19.15358193906095
  H   3.13950063635364      2.59994940311119     17.75111091941387
  H   2.97746417847278      4.34431069858962     17.52231102622390
  H   1.67409516940046     -1.03260553368566     19.34254105463364
  H   0.82135995718141     -1.64443257603390     20.77670501810160
  H   2.46476938494550     -2.19191548649537     20.41814243313342
  H   3.13601582259086      2.98591223050576     24.23283629240028
  H   3.26843857932983      1.42515194888619     25.05715357469096
  H   1.67283984088984      2.06076201400890     24.62842818608594
  
  158
[5]2+
  N   3.28758830212468      6.00811347558569      4.35467439483403
  Fe  4.98590980818124      5.62097319705435      3.76029490316343
  P   5.38040618292294      7.76917553172002      3.66636907248223
  P   5.75314194762434      5.76682696305913      5.83244739965887
  C   7.34279809471444      4.97927054613449      6.32721043684537
  H   7.25174721815801      3.90098124287777      6.13922659844805
  H   8.09562026990402      5.35514072320790      5.61570453552015
  C   6.46370591362855      4.58477731947776      2.68249434956666
  C   5.60838030721634      5.30890299059184      1.77737872021874
  C   7.95716532680016      4.65826433968770      2.70981215594624
  H   8.31707443416677      5.67517411658424      2.50730383200891
  H   8.39860156556075      3.99303057103752      1.94912868028423
  H   8.36388874463713      4.35002887602747      3.68021412773051
  C   4.26896157080237      4.84045379064709      1.94855464355084
  C   4.29513762132569      3.78821932433331      2.93913304971120
  C   5.64179053591351      3.61898774976360      3.37468297383156
  C   6.06478299915518      6.17711753854042      0.64704619525384
  H   7.06100351509222      6.59222695969522      0.84703562743352
  H   5.38576364386609      7.02735850632364      0.49010117275191
  C   7.80889531642834      5.21846491685048      7.76911711807824
  H   7.85858020341559      6.29836397341601      7.97709291001958
  H   7.07084251806271      4.80068803578449      8.47015901561822
  C   7.08333161770759      8.32670825877392      3.22005833204003
  H   7.76862083401414      7.72168083675963      3.83564337157232
  H   7.25231835615300      8.00360639356631      2.18292718668934
  C   9.17626943645557      4.58160592119686      8.02938130204821
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  H   9.14559618753904      3.49499912216068      7.86237944771082
  H   9.50059815869203      4.75208033072538      9.06449638388329
  C   3.06891066096594      5.28266707796342      1.17696362219501
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  H   7.17378018457027      2.64209134953803      4.53936965071824
  H   6.11363900741844      1.55576509744769      3.63730213500774
  H   5.52039040093755      2.32979492464571      5.11438488276793
  C   4.23169028108960      8.74596643869820      2.59321839819445
  H   4.70600266061110      8.80475594215685      1.59974890658958
  H   3.33700463305996      8.11612583797924      2.46919028596617
  C   4.55650174494356      5.26483357890022      7.14672563768252
  H   5.00591821587370      5.48742942181436      8.12684637282745
  H   3.69241234613630      5.93906118301973      7.03736896787930
  C   7.42012739472726      9.81600815738197      3.35556313502645
  H   6.75713464413800     10.40757035895910      2.70652262955462
  H   7.23092842382299     10.15466486954410      4.38544587242645
  C   6.02806256567061      7.55646302585852      6.28820645669139
  H   5.80585013622135      7.72100126539124      7.35129539229373
  H   7.09474336691315      7.78371560606125      6.14193433319255
  C   8.87941894417865     10.09685727421278      2.98773067920934
  H   9.08956586587191      9.80191868512097      1.94886964125105
  H   9.56705620435313      9.53923740894077      3.64042444798587
  H   9.11544404512279     11.16462643430549      3.08747559765726
  C   4.09640592708431      3.80942229199336      7.07314904332393
  H   4.96227854299372      3.14280557412608      7.21580550834783
  H   3.71183281929743      3.61079350714889      6.06117401676023
  C   5.16564230408857      8.43095597214855      5.37844819109989
  H   5.42737773320114      9.49458930156180      5.45078890191346
  H   4.10118784977181      8.33532336759129      5.63668089820614
  C   3.11933259979009      2.96207494135454      3.34303271487312
  H   2.22387563414296      3.57812701039060      3.50227180524929
  H   3.31199512207641      2.39654021097786      4.26247836982319
  H   2.87381132802659      2.23300507971118      2.55437019831893
  C   3.02250608780224      3.48386490406394      8.11227129756186
  H   2.70788706655997      2.43362502578586      8.04658630010973
  H   2.13026883172335      4.11112063327447      7.96622178355496
  H   3.38819411241502      3.66027404772503      9.13379616312669
  C   2.88360757905049     10.82682441807964      2.06430625168694
  H   3.37546481844379     10.95528950142108      1.08871731540441
  H   2.57886114140426     11.82075272009391      2.41809422912934
  H   1.97113124093864     10.23352502406936      1.90339854057161
  C   3.81637830673722     10.14524703484564      3.06762947567426
  H   4.70482211204319     10.77157877095836      3.23245688623554
  H   3.31282883542585     10.06538376437535      4.04306685628142
  C   5.75396901134531      6.97353464434900     -2.66078431108846
  C   6.59238804765193      6.17025185032804     -1.80505526821843
  C   4.26309964952777      7.06360996333743     -2.58602694510625
  H   3.81354053416439      6.10548210343082     -2.29597821122162
  H   3.94911267374252      7.81621538568845     -1.84342232018261
  H   3.82298579444161      7.35903799936023     -3.54632998667479
  C   7.95645444142871      6.48771698233119     -2.08389910944510
  C   7.97161500645504      7.52421500449797     -3.09117872976571
  C   6.62194812745773      7.83498305731211     -3.42860421625557
  C   6.13092926438060      5.33840301036554     -0.65132646587380
  H   5.13293939105769      4.92273413044290     -0.83711116194592
  H   6.80488541906900      4.48625884619146     -0.48615857169151
  C   9.15747958418746      5.92340495854242     -1.39875805582080
  H   9.97710373353882      5.73704847083435     -2.10613026598645
  H   9.54366236154040      6.62118157493095     -0.63847711862007
  H   8.92742484410689      4.97552844173068     -0.89469750611614
  C   6.19120219948949      9.00120905026360     -4.26006275713669
  H   5.12601393271355      8.95259402540841     -4.51156413434076
  H   6.34519913195479      9.93207018385780     -3.69142700657240
  H   6.76568744481836      9.08951761819150     -5.19009245773902
  C   9.19743204956967      8.21587290772715     -3.58986958087307
  H   8.98384160670935      8.84674699029233     -4.46046349410353
  H   9.61673397456552      8.86617663122246     -2.80579129184441
  H   9.98438198426767      7.50175440068139     -3.87015965740173
  N   8.62027812390211      5.13737487496125     -4.48543233228510
  Fe  7.02203993972496      5.76866952964375     -3.82550021119311
  P   6.32429397801972      3.70177050724578     -3.68125868188297
  P   6.16540827278679      5.71190427427717     -5.86865740664154
  C   4.67419152024997      6.69456537875388     -6.32305418366739
  H   4.91184569292493      7.75494942883922     -6.16619750699060
  H   3.90842765919365      6.43404357512097     -5.57383192361494
  C   4.12473476018829      6.48889104935712     -7.74039249207474
  H   3.93594571087773      5.41990210380735     -7.92340932041910
  H   4.87942731293432      6.80135513398550     -8.47778947324455
  C   4.57484729880230      3.38615731274360     -3.17830983411361
  H   3.94801460557515      3.94264702944265     -3.89370046909564
  H   4.42606133389286      3.88384970615960     -2.21009663403654
  C   2.83503353861896      7.28238705598375     -7.96467269513684
  H   2.04736622126919      6.96662276117414     -7.26482042931284
  H   3.00123763061049      8.35986233266686     -7.82008280749137
  H   2.45505848049429      7.13639972341295     -8.98449218811780
  C   7.35527246329621      2.58303364830085     -2.62662805992371
  H   6.89400939162339      2.58406107107349     -1.62539257451333
  H   8.32611283679695      3.09078139173835     -2.51886348346038
  C   7.37241740229102      6.04443736740972     -7.22567372475500
  H   6.86078754365040      5.90142800686270     -8.18989996765657
  H   8.13030266331421      5.24845566826186     -7.15335482819079
  C   4.10959019652092      1.92990063411285     -3.07626960503494
  H   4.71907364546917      1.40150850014079     -2.32769836190378
  H   4.27258112308109      1.40988314845127     -4.03282021492196
  C   5.63424105266204      3.97170166017317     -6.29011371611513
  H   5.80668006853065      3.76229921571906     -7.35460453241527
  H   4.54956934367258      3.90385072059804     -6.12048946740655
  C   2.63140659344239      1.83668968565809     -2.69075758362379
  H   2.44445055137187      2.31714464472081     -1.71841298736513
  H   1.99389803813590      2.33288800981554     -3.43688965354076
  H   2.30574180310526      0.79063476833214     -2.61540095003002
  C   8.04417034326756      7.41487096459870     -7.15780824434097
  H   7.28303655900687      8.20441292258553     -7.26912743091463
  H   8.48382766653544      7.54207909405639     -6.15756113095846
  C   6.37647495258136      2.98870472300884     -5.38531159006876
  H   5.94468767943513      1.97999433385759     -5.42453165648012
  H   7.43364435880473      2.90821682927715     -5.67568139513756
  C   9.12262128514356      7.58940849107457     -8.22806194124217
  H   9.59866477027375      8.57679815108165     -8.15873996300460
  H   9.91019337694468      6.82842925842145     -8.12005338143257
  H   8.70273919939263      7.49067449495395     -9.23919343593114
  C   8.41365848266828      0.33913142807693     -2.10829680960760
  H   7.90807309201575      0.26808725571863     -1.13385129361804
  H   8.58904554656813     -0.68316373064323     -2.46895322468185
  H   9.39426938290576      0.80965663042937     -1.94256114170906
  C   7.57648671142406      1.14176220500208     -3.10648792565804
  H   6.61185105008272      0.63966318904453     -3.26793689156061
  H   8.08202892524490      1.15511218252986     -4.08406028553880
  C   9.66925694703413      4.77845889208553     -4.85800047639762
  C   2.18230083851487      6.21251432464461      4.67803629465149
  C   10.96238305347643      4.34726862204803     -5.35386743024412
  H   11.29273040185990      3.42862720004870     -4.84768502441290
  H   11.71833317782584      5.12776808698845     -5.18496947242529
  H   10.91155701720476      4.14876278916046     -6.43477894911932
  C   0.82001113812969      6.44949087794731      5.11604275170573
  H   0.12230412601791      5.79872256242375      4.56942320502363
  H   0.52753787079833      7.49468910174271      4.93877992393008
  H   0.71679858411583      6.23653947110008      6.19048785077321
  
  80
[7]+
  C   0.95608811203125      9.72480499776157      8.61015434781934
  C   0.68401134629726     10.62605150416545      9.68722455445721
  C   1.46246653726860     10.22091335261045     10.82571520713747
  C   2.28349259499554      9.10297995468451     10.41768208540639
  C   1.95636799625931      8.78946786331534      9.06797756167489
  C   0.43516758302803      9.80408562471891      7.21267435571690
  H   -0.39428885558966     10.51612534055291      7.13041502794670
  H   0.07922366163629      8.82814015812258      6.85311713133884
  H   1.22477159064588     10.13778083917330      6.52086015914141
  C   -0.05705187939080     11.92030180487792      9.57789563504611
  H   0.59116947888632     12.65714436780985      9.07681662636519
  H   -0.30691082156712     12.33303912381809     10.56176184332340
  H   -0.97654853720330     11.84308494404014      8.98717075706674
  C   1.58833030871549     10.99487494277068     12.09932186279334
  H   2.01854267374194     10.38818880124290     12.90455209538447
  H   0.61704654679314     11.37245190895813     12.44525678772186
  H   2.24837086522874     11.86650445556802     11.96028085151523
  C   3.45246886839587      8.54069971803674     11.16250094833402
  H   3.49783237957333      7.44519297805837     11.12022713846873
  H   3.45546091914626      8.84917735131471     12.21337326152131
  H   4.38352529567504      8.92208201034298     10.71392394802708
  C   2.61527504637814      7.74962752982239      8.22371176096009
  H   3.42449069258531      8.20192874432970      7.62832841044544
  H   1.91164863898943      7.29029858904068      7.51706947432641
  H   3.06142071217044      6.95286454952642      8.83162683805760
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  N   -0.33557743999336      7.21984390849076      9.19930284708112
  C   -0.63125705182861      6.35127406049609      8.47380684750721
  P   -1.91581631358942      9.05717039864954     10.66117403257400
  P   0.11894808157137      7.37416497571062     12.07309496343412
  C   -2.57390532520961      7.64372572338777     11.66088567894076
  C   -1.59396187575934      7.39427901220221     12.80085834865698
  H   -1.63604771969437      8.21553675636281     13.53294572788676
  C   0.33195935669321      5.56512199181610     11.75941422767479
  C   1.75764014287607      3.70843287311458     10.76827686569160
  C   0.93981238691687      6.78939321429201     14.76994730424111
  C   -3.78646911315371     10.63563454275507     12.19757200524626
  C   -4.02988546237582     11.95837085509504     12.92855905382015
  C   -3.23547524558851     10.34934055598874      8.44025270954764
  C   1.68118893241047      5.18775426491005     11.14851323686099
  C   1.17113572966237      7.69412927761093     13.55326777425189
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  C   -3.14543900402372      9.07491278862224      9.27990425709451
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  H   -2.88079369283966      8.21915455762079      8.63862594907534
  C   -4.30354266047904     10.24100194931148      7.35000172647237
  H   -2.25940746360268     10.54910693467409      7.97590695658147
  H   -3.45723930990124     11.21140300691627      9.08908950624708
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  H   1.61244025380238      3.06241205859132     11.64607832336003
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  H   0.15698129908381      5.02054539904723     12.70006198874535
  H   -0.48210305918118      5.28003804218207     11.07444449083313
  C   -0.96937497403369      5.24956845490361      7.59295448669541
  H   -1.02618213322793      5.58937466727440      6.54857820508976
  H   -1.94493283283702      4.82272328032578      7.86798109779977
  H   -0.21231408299749      4.45399457387282      7.65800253896552
